FMO DATABASE

FMODB ID: 85KVY

Calculation Name: 3H3B-C-Xray372

Preferred Name: Receptor protein-tyrosine kinase erbB-2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3H3B

Chain ID: C

ChEMBL ID: CHEMBL1824

UniProt ID: P04626

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	232
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2873806.065575
FMO2-HF: Nuclear repulsion	2783065.531714
FMO2-HF: Total energy	-90740.533861
FMO2-MP2: Total energy	-91004.957644

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(C:-2:GLN)

Summations of interaction energy for fragment #1(C:-2:GLN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.018	0.855	-0.026	-1.392	-1.454	-0.002

Interaction energy analysis for fragmet #1(C:-2:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.033

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	C	0	ALA	0	-0.021	0.000	3.533	-1.627	1.208	-0.025	-1.390	-1.420	-0.002
4	C	1	ASP	-1	-0.841	-0.927	5.382	0.296	0.334	-0.001	-0.002	-0.034	0.000
5	C	2	ILE	0	-0.042	-0.011	9.195	-0.018	-0.018	0.000	0.000	0.000	0.000
6	C	3	VAL	0	-0.011	-0.010	10.875	-0.021	-0.021	0.000	0.000	0.000	0.000
7	C	4	LEU	0	-0.001	-0.011	13.774	0.032	0.032	0.000	0.000	0.000	0.000
8	C	5	THR	0	-0.011	-0.017	16.732	-0.034	-0.034	0.000	0.000	0.000	0.000
9	C	6	GLN	0	0.035	-0.007	19.291	0.016	0.016	0.000	0.000	0.000	0.000
10	C	7	THR	0	-0.054	0.013	22.802	-0.015	-0.015	0.000	0.000	0.000	0.000
11	C	8	PRO	0	0.068	0.035	25.685	0.008	0.008	0.000	0.000	0.000	0.000
12	C	9	SER	0	0.027	0.005	27.380	0.003	0.003	0.000	0.000	0.000	0.000
13	C	10	SER	0	-0.018	-0.009	28.482	0.001	0.001	0.000	0.000	0.000	0.000
14	C	11	LEU	0	-0.007	-0.019	31.628	0.000	0.000	0.000	0.000	0.000	0.000
15	C	12	PRO	0	0.023	0.022	34.236	0.001	0.001	0.000	0.000	0.000	0.000
16	C	13	VAL	0	-0.009	-0.010	36.830	0.002	0.002	0.000	0.000	0.000	0.000
17	C	14	SER	0	0.015	0.009	39.638	-0.004	-0.004	0.000	0.000	0.000	0.000
18	C	15	VAL	0	-0.028	-0.039	42.038	0.003	0.003	0.000	0.000	0.000	0.000
19	C	16	GLY	0	-0.026	-0.015	42.862	-0.002	-0.002	0.000	0.000	0.000	0.000
20	C	17	GLU	-1	-0.869	-0.926	39.753	0.059	0.059	0.000	0.000	0.000	0.000
21	C	18	LYS	1	0.954	0.985	35.145	-0.087	-0.087	0.000	0.000	0.000	0.000
22	C	19	VAL	0	0.002	0.007	33.103	-0.001	-0.001	0.000	0.000	0.000	0.000
23	C	20	THR	0	-0.004	-0.016	28.799	0.003	0.003	0.000	0.000	0.000	0.000
24	C	21	MET	0	-0.023	0.009	27.399	-0.004	-0.004	0.000	0.000	0.000	0.000
25	C	22	THR	0	-0.003	-0.016	22.411	0.010	0.010	0.000	0.000	0.000	0.000
26	C	23	CYS	0	-0.076	-0.018	19.827	-0.004	-0.004	0.000	0.000	0.000	0.000
27	C	24	LYS	1	0.968	0.990	17.733	-0.190	-0.190	0.000	0.000	0.000	0.000
28	C	25	SER	0	-0.033	-0.045	12.586	-0.041	-0.041	0.000	0.000	0.000	0.000
29	C	26	SER	0	0.016	0.017	10.165	0.035	0.035	0.000	0.000	0.000	0.000
30	C	27	GLN	0	0.018	0.013	6.042	0.253	0.253	0.000	0.000	0.000	0.000
31	C	28	THR	0	0.005	0.030	9.632	-0.227	-0.227	0.000	0.000	0.000	0.000
32	C	29	LEU	0	-0.009	-0.010	11.041	0.020	0.020	0.000	0.000	0.000	0.000
33	C	30	LEU	0	-0.045	-0.004	13.736	-0.059	-0.059	0.000	0.000	0.000	0.000
34	C	31	TYR	0	0.003	0.006	12.081	0.096	0.096	0.000	0.000	0.000	0.000
35	C	32	SER	0	0.022	-0.010	13.622	-0.052	-0.052	0.000	0.000	0.000	0.000
36	C	33	ASN	0	-0.003	0.010	15.571	-0.042	-0.042	0.000	0.000	0.000	0.000
37	C	34	ASN	0	0.008	-0.013	17.550	-0.015	-0.015	0.000	0.000	0.000	0.000
38	C	35	GLN	0	0.002	0.003	18.320	0.005	0.005	0.000	0.000	0.000	0.000
39	C	36	LYS	1	0.911	0.981	18.783	-0.241	-0.241	0.000	0.000	0.000	0.000
40	C	37	ASN	0	0.037	0.007	17.443	0.080	0.080	0.000	0.000	0.000	0.000
41	C	38	TYR	0	-0.022	-0.001	15.605	-0.036	-0.036	0.000	0.000	0.000	0.000
42	C	39	LEU	0	-0.006	-0.001	17.143	0.001	0.001	0.000	0.000	0.000	0.000
43	C	40	ALA	0	-0.008	-0.009	19.395	-0.012	-0.012	0.000	0.000	0.000	0.000
44	C	41	TRP	0	0.011	-0.004	22.559	-0.003	-0.003	0.000	0.000	0.000	0.000
45	C	42	TYR	0	-0.042	-0.058	23.040	-0.003	-0.003	0.000	0.000	0.000	0.000
46	C	43	GLN	0	0.004	0.004	27.560	-0.002	-0.002	0.000	0.000	0.000	0.000
47	C	44	GLN	0	-0.002	-0.008	30.713	0.003	0.003	0.000	0.000	0.000	0.000
48	C	45	LYS	1	0.950	0.983	32.539	-0.078	-0.078	0.000	0.000	0.000	0.000
49	C	46	PRO	0	0.023	-0.003	36.193	0.001	0.001	0.000	0.000	0.000	0.000
50	C	47	GLY	0	0.013	0.009	37.506	-0.002	-0.002	0.000	0.000	0.000	0.000
51	C	48	GLN	0	-0.041	-0.008	36.831	0.001	0.001	0.000	0.000	0.000	0.000
52	C	49	SER	0	0.008	0.015	32.989	0.001	0.001	0.000	0.000	0.000	0.000
53	C	50	PRO	0	-0.026	-0.023	28.956	-0.002	-0.002	0.000	0.000	0.000	0.000
54	C	51	LYS	1	0.948	0.980	31.251	-0.089	-0.089	0.000	0.000	0.000	0.000
55	C	52	LEU	0	-0.005	0.011	26.352	0.000	0.000	0.000	0.000	0.000	0.000
56	C	53	LEU	0	-0.045	-0.009	28.762	-0.006	-0.006	0.000	0.000	0.000	0.000
57	C	54	ILE	0	-0.002	-0.005	25.750	-0.004	-0.004	0.000	0.000	0.000	0.000
58	C	55	SER	0	0.027	0.025	24.142	0.004	0.004	0.000	0.000	0.000	0.000
59	C	56	TRP	0	-0.030	-0.027	19.332	0.002	0.002	0.000	0.000	0.000	0.000
60	C	57	ALA	0	0.023	0.033	21.273	0.005	0.005	0.000	0.000	0.000	0.000
61	C	58	PHE	0	-0.042	-0.053	23.012	-0.013	-0.013	0.000	0.000	0.000	0.000
62	C	59	THR	0	-0.014	0.009	26.483	-0.013	-0.013	0.000	0.000	0.000	0.000
63	C	60	ARG	1	0.902	0.969	28.318	-0.110	-0.110	0.000	0.000	0.000	0.000
64	C	61	LYS	1	0.944	0.981	30.828	-0.110	-0.110	0.000	0.000	0.000	0.000
65	C	62	SER	0	0.016	-0.010	32.057	-0.005	-0.005	0.000	0.000	0.000	0.000
66	C	63	GLY	0	0.019	0.008	35.641	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	64	VAL	0	-0.051	-0.010	32.892	-0.004	-0.004	0.000	0.000	0.000	0.000
68	C	65	PRO	0	0.013	-0.001	36.008	0.001	0.001	0.000	0.000	0.000	0.000
69	C	66	ASP	-1	-0.921	-0.967	35.971	0.090	0.090	0.000	0.000	0.000	0.000
70	C	67	ARG	1	0.778	0.859	36.535	-0.077	-0.077	0.000	0.000	0.000	0.000
71	C	68	PHE	0	-0.024	-0.001	32.190	0.001	0.001	0.000	0.000	0.000	0.000
72	C	69	THR	0	0.007	-0.016	30.438	0.002	0.002	0.000	0.000	0.000	0.000
73	C	70	GLY	0	0.012	0.020	26.990	-0.001	-0.001	0.000	0.000	0.000	0.000
74	C	71	SER	0	0.028	0.002	25.988	-0.005	-0.005	0.000	0.000	0.000	0.000
75	C	72	GLY	0	0.014	0.007	22.517	0.001	0.001	0.000	0.000	0.000	0.000
76	C	73	SER	0	-0.024	-0.028	19.573	0.010	0.010	0.000	0.000	0.000	0.000
77	C	74	GLY	0	0.063	0.043	15.434	0.000	0.000	0.000	0.000	0.000	0.000
78	C	75	THR	0	0.030	0.016	12.832	0.039	0.039	0.000	0.000	0.000	0.000
79	C	76	ASP	-1	-0.905	-0.945	15.537	0.246	0.246	0.000	0.000	0.000	0.000
80	C	77	PHE	0	0.006	-0.005	16.591	-0.005	-0.005	0.000	0.000	0.000	0.000
81	C	78	THR	0	-0.011	-0.006	21.690	-0.012	-0.012	0.000	0.000	0.000	0.000
82	C	79	LEU	0	-0.039	-0.006	25.305	0.004	0.004	0.000	0.000	0.000	0.000
83	C	80	THR	0	-0.013	-0.017	28.035	-0.009	-0.009	0.000	0.000	0.000	0.000
84	C	81	ILE	0	-0.006	0.006	31.590	0.001	0.001	0.000	0.000	0.000	0.000
85	C	82	GLY	0	-0.026	-0.017	34.876	-0.004	-0.004	0.000	0.000	0.000	0.000
86	C	83	SER	0	-0.014	-0.010	37.675	-0.004	-0.004	0.000	0.000	0.000	0.000
87	C	84	VAL	0	-0.028	0.003	37.071	0.001	0.001	0.000	0.000	0.000	0.000
88	C	85	LYS	1	0.988	0.979	39.743	-0.070	-0.070	0.000	0.000	0.000	0.000
89	C	86	ALA	0	0.051	0.014	40.835	0.001	0.001	0.000	0.000	0.000	0.000
90	C	87	GLU	-1	-0.910	-0.958	40.386	0.070	0.070	0.000	0.000	0.000	0.000
91	C	88	ASP	-1	-0.726	-0.824	36.669	0.082	0.082	0.000	0.000	0.000	0.000
92	C	89	LEU	0	0.005	0.057	36.170	0.004	0.004	0.000	0.000	0.000	0.000
93	C	90	ALA	0	-0.009	-0.010	34.040	-0.001	-0.001	0.000	0.000	0.000	0.000
94	C	91	VAL	0	-0.023	0.002	28.839	-0.001	-0.001	0.000	0.000	0.000	0.000
95	C	92	TYR	0	-0.013	-0.048	28.449	0.004	0.004	0.000	0.000	0.000	0.000
96	C	93	TYR	0	-0.009	-0.001	24.093	-0.002	-0.002	0.000	0.000	0.000	0.000
97	C	95	GLN	0	0.012	-0.010	18.795	-0.005	-0.005	0.000	0.000	0.000	0.000
98	C	96	GLN	0	0.077	0.046	12.890	0.038	0.038	0.000	0.000	0.000	0.000
99	C	97	TYR	0	-0.017	-0.019	16.281	-0.013	-0.013	0.000	0.000	0.000	0.000
100	C	98	SER	0	-0.018	-0.008	11.672	-0.004	-0.004	0.000	0.000	0.000	0.000
101	C	99	ASN	0	0.012	0.000	8.331	-0.059	-0.059	0.000	0.000	0.000	0.000
102	C	100	TYR	0	-0.057	-0.005	10.496	-0.020	-0.020	0.000	0.000	0.000	0.000
103	C	101	PRO	0	0.031	0.005	9.773	0.011	0.011	0.000	0.000	0.000	0.000
104	C	102	TRP	0	0.039	0.001	13.302	-0.019	-0.019	0.000	0.000	0.000	0.000
105	C	103	THR	0	-0.040	-0.031	14.260	-0.010	-0.010	0.000	0.000	0.000	0.000
106	C	104	PHE	0	0.000	-0.013	16.876	0.007	0.007	0.000	0.000	0.000	0.000
107	C	105	GLY	0	0.046	0.034	19.146	0.000	0.000	0.000	0.000	0.000	0.000
108	C	106	GLY	0	-0.039	-0.041	20.702	-0.008	-0.008	0.000	0.000	0.000	0.000
109	C	107	GLY	0	-0.036	-0.019	23.326	-0.009	-0.009	0.000	0.000	0.000	0.000
110	C	108	THR	0	-0.033	-0.029	25.968	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	109	ARG	1	0.919	0.949	28.719	-0.061	-0.061	0.000	0.000	0.000	0.000
112	C	110	LEU	0	0.003	0.015	32.195	-0.002	-0.002	0.000	0.000	0.000	0.000
113	C	111	GLU	-1	-0.949	-0.976	34.912	0.055	0.055	0.000	0.000	0.000	0.000
114	C	112	ILE	0	0.034	0.026	38.368	-0.001	-0.001	0.000	0.000	0.000	0.000
115	C	135	GLU	-1	-0.860	-0.947	39.273	0.079	0.079	0.000	0.000	0.000	0.000
116	C	136	VAL	0	-0.104	-0.031	33.339	0.001	0.001	0.000	0.000	0.000	0.000
117	C	137	GLN	0	-0.030	-0.017	36.792	-0.002	-0.002	0.000	0.000	0.000	0.000
118	C	138	LEU	0	-0.005	-0.025	31.017	0.002	0.002	0.000	0.000	0.000	0.000
119	C	139	GLN	0	-0.018	0.001	35.327	-0.003	-0.003	0.000	0.000	0.000	0.000
120	C	140	GLN	0	-0.001	-0.029	32.327	0.004	0.004	0.000	0.000	0.000	0.000
121	C	141	SER	0	0.050	0.032	36.422	-0.002	-0.002	0.000	0.000	0.000	0.000
122	C	142	GLY	0	0.005	0.001	37.909	0.002	0.002	0.000	0.000	0.000	0.000
123	C	143	PRO	0	-0.038	-0.023	38.543	0.002	0.002	0.000	0.000	0.000	0.000
124	C	144	GLU	-1	-0.898	-0.952	36.813	0.057	0.057	0.000	0.000	0.000	0.000
125	C	145	VAL	0	-0.021	-0.008	38.134	0.001	0.001	0.000	0.000	0.000	0.000
126	C	146	VAL	0	0.019	0.015	36.190	-0.002	-0.002	0.000	0.000	0.000	0.000
127	C	147	LYS	1	0.984	0.988	39.000	-0.034	-0.034	0.000	0.000	0.000	0.000
128	C	148	THR	0	0.011	-0.013	34.997	0.003	0.003	0.000	0.000	0.000	0.000
129	C	149	GLY	0	-0.018	-0.005	34.643	-0.003	-0.003	0.000	0.000	0.000	0.000
130	C	150	ALA	0	-0.045	-0.005	35.600	0.001	0.001	0.000	0.000	0.000	0.000
131	C	151	SER	0	-0.002	-0.024	33.795	0.005	0.005	0.000	0.000	0.000	0.000
132	C	152	VAL	0	0.017	0.019	32.680	-0.003	-0.003	0.000	0.000	0.000	0.000
133	C	153	LYS	1	0.941	0.973	32.805	-0.072	-0.072	0.000	0.000	0.000	0.000
134	C	154	ILE	0	0.008	0.023	30.904	-0.004	-0.004	0.000	0.000	0.000	0.000
135	C	155	SER	0	0.006	0.003	32.848	0.004	0.004	0.000	0.000	0.000	0.000
136	C	156	CYS	0	-0.010	0.006	27.836	0.005	0.005	0.000	0.000	0.000	0.000
137	C	157	LYS	1	0.951	1.004	33.971	-0.069	-0.069	0.000	0.000	0.000	0.000
138	C	158	ALA	0	-0.005	-0.001	33.456	0.000	0.000	0.000	0.000	0.000	0.000
139	C	159	SER	0	-0.059	-0.035	35.574	-0.005	-0.005	0.000	0.000	0.000	0.000
140	C	160	GLY	0	0.088	0.035	37.433	0.002	0.002	0.000	0.000	0.000	0.000
141	C	161	TYR	0	-0.042	-0.024	31.214	0.004	0.004	0.000	0.000	0.000	0.000
142	C	162	SER	0	0.015	0.011	33.719	-0.002	-0.002	0.000	0.000	0.000	0.000
143	C	163	PHE	0	0.078	0.026	31.086	0.006	0.006	0.000	0.000	0.000	0.000
144	C	164	THR	0	0.006	-0.014	30.123	0.006	0.006	0.000	0.000	0.000	0.000
145	C	165	GLY	0	-0.007	0.009	28.732	0.005	0.005	0.000	0.000	0.000	0.000
146	C	166	TYR	0	-0.118	-0.075	26.729	0.004	0.004	0.000	0.000	0.000	0.000
147	C	167	PHE	0	-0.018	-0.007	20.773	-0.001	-0.001	0.000	0.000	0.000	0.000
148	C	168	ILE	0	-0.008	-0.007	24.948	-0.008	-0.008	0.000	0.000	0.000	0.000
149	C	169	ASN	0	0.017	-0.020	21.412	0.024	0.024	0.000	0.000	0.000	0.000
150	C	170	TRP	0	0.047	0.023	23.326	-0.015	-0.015	0.000	0.000	0.000	0.000
151	C	171	VAL	0	-0.031	-0.020	23.081	0.010	0.010	0.000	0.000	0.000	0.000
152	C	172	LYS	1	0.911	0.968	24.244	-0.101	-0.101	0.000	0.000	0.000	0.000
153	C	173	LYS	1	0.862	0.931	25.495	-0.088	-0.088	0.000	0.000	0.000	0.000
154	C	174	ASN	0	0.027	0.002	27.980	-0.002	-0.002	0.000	0.000	0.000	0.000
155	C	175	SER	0	0.022	-0.002	29.864	0.003	0.003	0.000	0.000	0.000	0.000
156	C	176	GLY	0	-0.015	-0.015	31.234	-0.002	-0.002	0.000	0.000	0.000	0.000
157	C	177	LYS	1	0.980	1.000	25.977	-0.068	-0.068	0.000	0.000	0.000	0.000
158	C	178	SER	0	0.030	0.027	22.447	-0.002	-0.002	0.000	0.000	0.000	0.000
159	C	179	PRO	0	-0.040	-0.018	23.791	-0.003	-0.003	0.000	0.000	0.000	0.000
160	C	180	GLU	-1	-0.857	-0.911	20.754	0.121	0.121	0.000	0.000	0.000	0.000
161	C	181	TRP	0	0.003	0.005	15.640	-0.002	-0.002	0.000	0.000	0.000	0.000
162	C	182	ILE	0	-0.019	-0.012	18.890	0.010	0.010	0.000	0.000	0.000	0.000
163	C	183	GLY	0	0.061	0.009	18.857	0.016	0.016	0.000	0.000	0.000	0.000
164	C	184	HIS	0	-0.076	-0.004	17.794	-0.004	-0.004	0.000	0.000	0.000	0.000
165	C	185	ILE	0	-0.009	0.005	20.780	0.013	0.013	0.000	0.000	0.000	0.000
166	C	186	SER	0	0.003	0.007	22.095	-0.010	-0.010	0.000	0.000	0.000	0.000
167	C	187	SER	0	0.014	-0.006	23.794	-0.004	-0.004	0.000	0.000	0.000	0.000
168	C	188	SER	0	-0.011	-0.013	27.161	-0.004	-0.004	0.000	0.000	0.000	0.000
169	C	189	TYR	0	0.022	0.018	23.942	-0.007	-0.007	0.000	0.000	0.000	0.000
170	C	190	ALA	0	-0.015	0.011	24.943	0.004	0.004	0.000	0.000	0.000	0.000
171	C	191	THR	0	-0.017	-0.001	19.106	0.005	0.005	0.000	0.000	0.000	0.000
172	C	192	SER	0	-0.006	-0.008	20.865	-0.003	-0.003	0.000	0.000	0.000	0.000
173	C	193	THR	0	0.009	0.012	14.757	0.019	0.019	0.000	0.000	0.000	0.000
174	C	194	TYR	0	0.019	0.018	16.924	-0.028	-0.028	0.000	0.000	0.000	0.000
175	C	195	ASN	0	0.028	0.013	15.204	0.053	0.053	0.000	0.000	0.000	0.000
176	C	196	GLN	0	0.050	0.023	13.128	0.024	0.024	0.000	0.000	0.000	0.000
177	C	197	LYS	1	0.856	0.914	15.265	-0.134	-0.134	0.000	0.000	0.000	0.000
178	C	198	PHE	0	0.002	-0.011	18.026	-0.023	-0.023	0.000	0.000	0.000	0.000
179	C	199	LYS	1	0.987	1.016	16.399	-0.269	-0.269	0.000	0.000	0.000	0.000
180	C	200	ASN	0	-0.020	-0.017	19.884	-0.002	-0.002	0.000	0.000	0.000	0.000
181	C	201	LYS	1	0.757	0.883	22.931	-0.094	-0.094	0.000	0.000	0.000	0.000
182	C	202	ALA	0	0.012	-0.011	23.487	-0.010	-0.010	0.000	0.000	0.000	0.000
183	C	203	ALA	0	0.016	0.018	23.983	0.010	0.010	0.000	0.000	0.000	0.000
184	C	204	PHE	0	-0.033	-0.025	21.539	-0.012	-0.012	0.000	0.000	0.000	0.000
185	C	205	THR	0	-0.011	-0.007	26.556	-0.003	-0.003	0.000	0.000	0.000	0.000
186	C	206	VAL	0	-0.014	-0.013	28.336	0.001	0.001	0.000	0.000	0.000	0.000
187	C	207	ASP	-1	-0.825	-0.898	30.846	0.074	0.074	0.000	0.000	0.000	0.000
188	C	208	THR	0	0.008	-0.012	32.837	0.001	0.001	0.000	0.000	0.000	0.000
189	C	209	SER	0	-0.006	0.006	34.557	-0.001	-0.001	0.000	0.000	0.000	0.000
190	C	210	SER	0	-0.036	-0.027	37.703	-0.001	-0.001	0.000	0.000	0.000	0.000
191	C	211	SER	0	-0.027	-0.008	35.096	0.000	0.000	0.000	0.000	0.000	0.000
192	C	212	THR	0	0.002	0.000	34.675	0.001	0.001	0.000	0.000	0.000	0.000
193	C	213	ALA	0	-0.010	0.011	29.354	0.003	0.003	0.000	0.000	0.000	0.000
194	C	214	PHE	0	-0.015	-0.038	30.499	-0.007	-0.007	0.000	0.000	0.000	0.000
195	C	215	MET	0	0.004	0.021	26.814	0.012	0.012	0.000	0.000	0.000	0.000
196	C	216	GLN	0	-0.051	-0.026	29.129	-0.005	-0.005	0.000	0.000	0.000	0.000
197	C	217	LEU	0	-0.004	0.000	27.068	0.008	0.008	0.000	0.000	0.000	0.000
198	C	218	ASN	0	0.055	0.023	27.393	-0.012	-0.012	0.000	0.000	0.000	0.000
199	C	219	SER	0	0.048	0.020	29.276	0.001	0.001	0.000	0.000	0.000	0.000
200	C	220	LEU	0	-0.064	-0.014	30.425	0.000	0.000	0.000	0.000	0.000	0.000
201	C	221	THR	0	0.077	0.033	29.668	-0.007	-0.007	0.000	0.000	0.000	0.000
202	C	222	SER	0	0.059	0.004	32.265	0.002	0.002	0.000	0.000	0.000	0.000
203	C	223	GLU	-1	-0.945	-0.957	26.743	0.057	0.057	0.000	0.000	0.000	0.000
204	C	224	ASP	-1	-0.812	-0.891	27.594	0.085	0.085	0.000	0.000	0.000	0.000
205	C	225	SER	0	0.012	0.042	29.584	0.002	0.002	0.000	0.000	0.000	0.000
206	C	226	ALA	0	-0.054	-0.027	29.610	0.001	0.001	0.000	0.000	0.000	0.000
207	C	227	VAL	0	-0.020	0.003	31.276	-0.002	-0.002	0.000	0.000	0.000	0.000
208	C	228	TYR	0	-0.003	-0.026	26.743	0.009	0.009	0.000	0.000	0.000	0.000
209	C	229	TYR	0	-0.007	0.000	28.268	-0.006	-0.006	0.000	0.000	0.000	0.000
210	C	231	VAL	0	0.014	-0.020	25.690	-0.006	-0.006	0.000	0.000	0.000	0.000
211	C	232	ARG	1	0.885	0.961	26.466	-0.116	-0.116	0.000	0.000	0.000	0.000
212	C	233	SER	0	0.040	0.031	22.444	0.002	0.002	0.000	0.000	0.000	0.000
213	C	234	GLY	0	0.035	0.025	24.781	-0.007	-0.007	0.000	0.000	0.000	0.000
214	C	235	ASN	0	0.014	0.008	23.089	0.021	0.021	0.000	0.000	0.000	0.000
215	C	236	TYR	0	0.028	0.006	23.095	-0.004	-0.004	0.000	0.000	0.000	0.000
216	C	237	GLU	-1	-0.826	-0.934	23.631	0.195	0.195	0.000	0.000	0.000	0.000
217	C	238	GLU	-1	-0.897	-0.924	25.978	0.133	0.133	0.000	0.000	0.000	0.000
218	C	239	TYR	0	-0.037	-0.010	15.809	0.000	0.000	0.000	0.000	0.000	0.000
219	C	240	ALA	0	0.013	0.012	21.798	0.005	0.005	0.000	0.000	0.000	0.000
220	C	241	MET	0	-0.030	-0.014	21.343	-0.012	-0.012	0.000	0.000	0.000	0.000
221	C	242	ASP	-1	-0.744	-0.848	24.794	0.134	0.134	0.000	0.000	0.000	0.000
222	C	243	TYR	0	-0.049	-0.044	28.447	-0.007	-0.007	0.000	0.000	0.000	0.000
223	C	244	TRP	0	0.002	-0.002	25.725	0.003	0.003	0.000	0.000	0.000	0.000
224	C	245	GLY	0	0.048	0.031	30.954	-0.005	-0.005	0.000	0.000	0.000	0.000
225	C	246	GLN	0	-0.053	-0.042	33.361	0.002	0.002	0.000	0.000	0.000	0.000
226	C	247	GLY	0	-0.004	0.006	33.130	-0.002	-0.002	0.000	0.000	0.000	0.000
227	C	248	THR	0	-0.005	-0.008	33.326	-0.002	-0.002	0.000	0.000	0.000	0.000
228	C	249	SER	0	-0.044	-0.016	33.602	0.003	0.003	0.000	0.000	0.000	0.000
229	C	250	VAL	0	0.055	0.032	32.833	-0.002	-0.002	0.000	0.000	0.000	0.000
230	C	251	THR	0	-0.021	-0.016	34.402	0.000	0.000	0.000	0.000	0.000	0.000
231	C	252	VAL	0	-0.017	-0.009	33.251	-0.001	-0.001	0.000	0.000	0.000	0.000
232	C	253	SER	0	-0.026	-0.013	36.406	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:-2:GLN)